CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50417 (14397)

Formula C₆H₁₃O₉P

MW 260.14

InChIKey SYHNZXHNEJUCJR-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.62

logP -3.2618

PSA 174.56

MR 47.8753

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.38755

PM7_Total_Energy_ev -3748.30882

PM7_Electronic_Energy_ev -21406.63268

PM7_Dipole_Debye 2.59609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.075

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 237.72

PM7_COSMO_Volue_cubic_ang 261.23

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 10.075

PM7_Energy_Gap_ev 9.359

PM7_Global_Hardness_ev 4.6795

PM7_Global_Softness_ev 0.21369804466289133

PM7_Chemical_Potential_ev -5.3955

PM7_Electronigativity_ev 5.3955

PM7_Back_Donation_Energy_ev -1.169875

PM7_Electrophilicity_ev 3.1105267923923496

OPENEYE_Name [(1~{S},2~{R},3~{R})-2,3,4-trihydroxy-1-[(1~{R})-1-hydroxy-2-oxo-ethyl]butyl] dihydrogen phosphate

SMILES C(=O)C(C(C(C(CO)O)O)OP(=O)(O)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]([C@H](C=O)O)OP(=O)(O)O)O)O

InChI 1/C6H13O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C6H13O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

AuxInfo 1/1/N:2,1,4,3,6,5,9,7,11,10,12,8,13,14,15,16/E:(12,13,14)/F:2,1,4,3,6,5,9,7,11,10,12,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;;s2;s3;s4;s6;;;s5;d8s13s14s15;s1;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5981,-.2321,0;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-3.2321,-1.5981,0;-2.2321,.134,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-.634,-3.5981,0;-3.7321,-1.5981,0;-1.7321,.134,0;

Duplicates ChEBI50417

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50417.sdf

Formula	C₆H₁₃O₉P
MW	260.14
InChIKey	SYHNZXHNEJUCJR-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.62
logP	-3.2618
PSA	174.56
MR	47.8753
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.38755
PM7_Total_Energy_ev	-3748.30882
PM7_Electronic_Energy_ev	-21406.63268
PM7_Dipole_Debye	2.59609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.075
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	237.72
PM7_COSMO_Volue_cubic_ang	261.23
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	10.075
PM7_Energy_Gap_ev	9.359
PM7_Global_Hardness_ev	4.6795
PM7_Global_Softness_ev	0.21369804466289133
PM7_Chemical_Potential_ev	-5.3955
PM7_Electronigativity_ev	5.3955
PM7_Back_Donation_Energy_ev	-1.169875
PM7_Electrophilicity_ev	3.1105267923923496
OPENEYE_Name	[(1~{S},2~{R},3~{R})-2,3,4-trihydroxy-1-[(1~{R})-1-hydroxy-2-oxo-ethyl]butyl] dihydrogen phosphate
SMILES	C(=O)C(C(C(C(CO)O)O)OP(=O)(O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)OP(=O)(O)O)O)O
InChI	1/C6H13O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C6H13O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1
AuxInfo	1/1/N:2,1,4,3,6,5,9,7,11,10,12,8,13,14,15,16/E:(12,13,14)/F:2,1,4,3,6,5,9,7,11,10,12,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;;s2;s3;s4;s6;;;s5;d8s13s14s15;s1;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-3.5981,-.2321,0;-3,-5.1962,0;.366,-1.366,0;-2.866,-2.9641,0;-.634,-3.0981,0;-3.2321,-1.5981,0;-2.2321,.134,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;-2.75,-5.6292,0;.799,-1.116,0;-3.299,-3.2141,0;-.634,-3.5981,0;-3.7321,-1.5981,0;-1.7321,.134,0;
Duplicates	ChEBI50417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50417.sdf